cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide

C76H63F9N24O6 — CID 161373278

IUPACcyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(N)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2cnc3c(Nc4ccnc(NC(=O)C5CC5)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.O=C(Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1)C1CC1.O=C(O)C1CC1
InChIInChI=1S/C28H23F3N8O2.C24H19F3N8O.C20H15F3N8O.C4H6O2/c1-41-19-9-5-16(6-10-19)14-39-15-33-23-25(34-18-11-12-32-22(13-18)36-27(40)17-7-8-17)37-24(38-26(23)39)20-3-2-4-21(35-20)28(29,30)31;1-36-16-7-5-14(6-8-16)12-35-13-30-20-22(31-15-9-10-29-19(28)11-15)33-21(34-23(20)35)17-3-2-4-18(32-17)24(25,26)27;21-20(22,23)13-3-1-2-12(28-13)16-30-17-15(25-9-26-17)18(31-16)27-11-6-7-24-14(8-11)29-19(32)10-4-5-10;5-4(6)3-1-2-3/h2-6,9-13,15,17H,7-8,14H2,1H3,(H2,32,34,36,37,38,40);2-11,13H,12H2,1H3,(H3,28,29,31,33,34);1-3,6-10H,4-5H2,(H3,24,25,26,27,29,30,31,32);3H,1-2H2,(H,5,6)
InChIKeyVQSZLVKBLDUUAN-UHFFFAOYSA-N
MW1579.48 g/mol
LogP14.54
Rot. Bonds20

About cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide

cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 161373278) has the molecular formula C76H63F9N24O6 and a molecular weight of 1579.48 g/mol. Its IUPAC name is cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound Namecyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID161373278
Molecular FormulaC76H63F9N24O6
Molecular Weight1579.48 g/mol
Exact Mass1578.52
IUPAC Namecyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(N)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2cnc3c(Nc4ccnc(NC(=O)C5CC5)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.O=C(Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1)C1CC1.O=C(O)C1CC1
InChIInChI=1S/C28H23F3N8O2.C24H19F3N8O.C20H15F3N8O.C4H6O2/c1-41-19-9-5-16(6-10-19)14-39-15-33-23-25(34-18-11-12-32-22(13-18)36-27(40)17-7-8-17)37-24(38-26(23)39)20-3-2-4-21(35-20)28(29,30)31;1-36-16-7-5-14(6-8-16)12-35-13-30-20-22(31-15-9-10-29-19(28)11-15)33-21(34-23(20)35)17-3-2-4-18(32-17)24(25,26)27;21-20(22,23)13-3-1-2-12(28-13)16-30-17-15(25-9-26-17)18(31-16)27-11-6-7-24-14(8-11)29-19(32)10-4-5-10;5-4(6)3-1-2-3/h2-6,9-13,15,17H,7-8,14H2,1H3,(H2,32,34,36,37,38,40);2-11,13H,12H2,1H3,(H3,28,29,31,33,34);1-3,6-10H,4-5H2,(H3,24,25,26,27,29,30,31,32);3H,1-2H2,(H,5,6)
InChIKeyVQSZLVKBLDUUAN-UHFFFAOYSA-N
XLogP14.54
TPSA395.07 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001579.48
LogP ≤ 514.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 88026636
N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 88027550
3-[[5-Fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 118164255
2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 123435901
N-[4-[[2-[6-(difluoromethyl)pyridin-2-yl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3-fluoropyridin-2-yl]acetamide
CID 126622303
4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)pyridin-2-yl]purin-6-yl]amino]pyridin-2-yl]butanamide
CID 126622343
N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)pyridin-2-yl]purin-6-yl]amino]pyridin-2-yl]acetamide
CID 126622353
N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)pyridin-2-yl]purin-6-yl]amino]pyridin-2-yl]acetamide
CID 126622374
N-[4-[[2-[6-(difluoromethyl)pyridin-2-yl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoropyridin-2-yl]acetamide
CID 126622396
N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)pyridin-2-yl]purin-6-yl]amino]pyridin-2-yl]acetamide
CID 126622413
[4-[[9-[(4-Methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid
CID 126622417
3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)pyridin-2-yl]purin-6-yl]amino]pyridin-2-yl]propanamide
CID 126622419

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide (CID 161373278) is cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide is COc1ccc(Cn2cnc3c(Nc4ccnc(N)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2cnc3c(Nc4ccnc(NC(=O)C5CC5)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.O=C(Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1)C1CC1.O=C(O)C1CC1.
What is the InChIKey of cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is VQSZLVKBLDUUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N8O2.C24H19F3N8O.C20H15F3N8O.C4H6O2/c1-41-19-9-5-16(6-10-19)14-39-15-33-23-25(34-18-11-12-32-22(13-18)36-27(40)17-7-8-17)37-24(38-26(23)39)20-3-2-4-21(35-20)28(29,30)31;1-36-16-7-5-14(6-8-16)12-35-13-30-20-22(31-15-9-10-29-19(28)11-15)33-21(34-23(20)35)17-3-2-4-18(32-17)24(25,26)27;21-20(22,23)13-3-1-2-12(28-13)16-30-17-15(25-9-26-17)18(31-16)27-11-6-7-24-14(8-11)29-19(32)10-4-5-10;5-4(6)3-1-2-3/h2-6,9-13,15,17H,7-8,14H2,1H3,(H2,32,34,36,37,38,40);2-11,13H,12H2,1H3,(H3,28,29,31,33,34);1-3,6-10H,4-5H2,(H3,24,25,26,27,29,30,31,32);3H,1-2H2,(H,5,6).
What are the key properties of cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?
cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 1579.48 g/mol, XLogP of 14.54, 20 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarboxylic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide;4-N-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]pyridine-2,4-diamine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 161373278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).